Hydrochloric Acid → 2-(2,4-difluorophenyl)-6-(2-hydroxypropan-2-yl)-N-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyridine-4-carboxamide

HRID 1150478Notes

Reaction equation

HRID 1150478 reaction equation
[CH:61]([N:62]([CH:63]([CH3:64])[CH3:65])[CH2:66][CH3:67])([CH3:68])[CH3:69].[ClH:22].[F:1][c:2]1[c:3](-[c:9]2[cH:10][c:11]([C:12](=[O:13])[OH:14])[cH:15][c:16]([C:18]([CH3:19])([CH3:20])[OH:21])[n:17]2)[cH:4][cH:5][c:6]([F:8])[cH:7]1.[O-:23][n+:24]1[cH:25][c:26]([CH:34]([CH3:35])[NH2:36])[cH:27][cH:28][c:29]1[C:30]([F:31])([F:32])[F:33].[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:82].[OH:70][C:71]([C:72]([F:73])([F:74])[F:75])=[O:76].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43].[n:44]1([O:45][C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]([CH3:51])[CH3:52])[c:53]2[n:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[F:1][c:2]1[c:3](-[c:9]2[cH:10][c:11]([C:12](=[O:14])[NH:36][CH:34]([c:26]3[cH:25][n+:24]([O-:23])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:28][cH:27]3)[CH3:35])[cH:15][c:16]([C:18]([CH3:19])([CH3:20])[OH:21])[n:17]2)[cH:4][cH:5][c:6]([F:8])[cH:7]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 6422Trifluoroacetic acidHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 66697576HCID 66697576, compoundHCID 673396622-(2,4-Difluorophenyl)-6-(1-hydroxy-1-methylethyl)isonicotinic acid

Product 1

HCID 748171602-(2,4-difluorophenyl)-6-(2-hydroxypropan-2-yl)-N-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]pyridine-4-carboxamide

Sources & evidence

ORD record
ord-2a9e1dc9f4b34e928243325bfbbddb8a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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